Information card for entry 2243200

Structure parameters

• Chemical name: 3-Acetyl-8-methoxy-2<i>H</i>-chromen-2-one
• Formula: C12 H10 O4
• Calculated formula: C12 H10 O4
• SMILES: c1(=O)c(cc2cccc(c2o1)OC)C(=O)C
• Title of publication: Crystal structure of a new polymorph of 3-acetyl-8-methoxy-2<i>H</i>-chromen-2-one
• Authors of publication: Gonzalez-Carrillo, Gabino; Muñiz-Valencia, Roberto; García-Báez, Efren V.; Martínez-Martínez, Francisco J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 12
• Pages of publication: 1866 - 1870
• a: 9.4973 ± 0.0013 Å
• b: 7.9733 ± 0.0011 Å
• c: 26.682 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2020.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes